Yunaconitine
AlkaPlorer ID: AK010860
Synonym: None
IUPAC Name: [(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Structure
SMILES: CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)C1=CC=C(OC)C=C1
InChI: InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34-,35+/m1/s1
InChIKey: LLEMSCWAKNQHHA-SQJQOUDQSA-N
Source
Properties Information
Molecule Weight: 659.7730000000003
TPSA？: 142.45000000000002
MolLogP？: 1.685900000000004
Number of H-Donors: 2
Number of H-Acceptors: 12
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mus musculus | Mus musculus | LD50 | 2.97 | mg.kg-1 | 10.1021/jf104879h |
| Tribolium castaneum | Tribolium castaneum | Activity | 68.37 | % | 10.1021/jf104879h |
| Tribolium castaneum | Tribolium castaneum | Activity | 85.48 | % | 10.1021/jf104879h |
| Tribolium castaneum | Tribolium castaneum | Activity | 96.75 | % | 10.1021/jf104879h |
| Tribolium castaneum | Tribolium castaneum | EC50 | 654.3 | ppm | 10.1021/jf104879h |